2-[2-methyl-3-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 297063
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: Cc1c(cccc1C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-6-7(5-9(14)15)3-2-4-8(6)10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: FQVYJURFBWJJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-3-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-methyl-3-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-Methyl-3-(trifluoromethyl)phenylacetic acid; 2-甲基-3-(三氟甲基)苯乙酸, JRD

Database IDs

• MDL Number: MFCD09832279
• PubChem SID: 180682594
• PubChem CID: 46737512

CALCULATED PROPERTIES

• Acid pKa: 3.9707549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4646848
• LogD (pH = 7.4): -0.17333938
• Log P: 3.002264
• Molar Refractivity: 48.3805 cm^3
• Polarizability: 17.549809 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%